1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone

C15H27N3O — CID 110133692

IUPAC1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESC[C@]12CCCN(C(=O)CN3CCCC3)[C@@H]1CCCN2
InChIInChI=1S/C15H27N3O/c1-15-7-5-11-18(13(15)6-4-8-16-15)14(19)12-17-9-2-3-10-17/h13,16H,2-12H2,1H3/t13-,15+/m1/s1
InChIKeyBZBCSZQQDKSOQX-HIFRSBDPSA-N
MW265.40 g/mol
LogP1.22
Rot. Bonds2

About 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 110133692) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID110133692
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESC[C@]12CCCN(C(=O)CN3CCCC3)[C@@H]1CCCN2
InChIInChI=1S/C15H27N3O/c1-15-7-5-11-18(13(15)6-4-8-16-15)14(19)12-17-9-2-3-10-17/h13,16H,2-12H2,1H3/t13-,15+/m1/s1
InChIKeyBZBCSZQQDKSOQX-HIFRSBDPSA-N
XLogP1.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone
CID 110138296
2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 110141038
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 110141356
1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
CID 110141479
1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110140771
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 107408374
1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 138379482
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-(5-butyl-1H-pyrazol-3-yl)methanone
CID 110133599
1-ethyl-2-(2-methylpyrrolidin-2-yl)piperidine
CID 117271019
1-(2-pyrrolidin-1-ylacetyl)piperidine-2-carboxylic acid
CID 68753456
[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 110133490
1-(2-piperidin-1-ylacetyl)pyrrolidine-2-carboxylic acid
CID 82041542

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone (CID 110133692) is 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone is C[C@]12CCCN(C(=O)CN3CCCC3)[C@@H]1CCCN2.
What is the InChIKey of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is BZBCSZQQDKSOQX-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H27N3O/c1-15-7-5-11-18(13(15)6-4-8-16-15)14(19)12-17-9-2-3-10-17/h13,16H,2-12H2,1H3/t13-,15+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 265.40 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 110133692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).